N-(6-chloro-4,5-dimethylpyridazin-3-yl)-N'-hydroxymethanimidamide

• ChemBase ID: 79069
• Molecular Formular: C7H9ClN4O
• Molecular Mass: 200.62556
• Monoisotopic Mass: 200.04648861
• SMILES: n1nc(c(c(c1N/C=N/O)C)C)Cl
• Canonical SMILES: Cc1c(N/C=N/O)nnc(c1C)Cl
• InChI: InChI=1S/C7H9ClN4O/c1-4-5(2)7(9-3-10-13)12-11-6(4)8/h3,13H,1-2H3,(H,9,10,12)
• InChIKey: NDWWIOMDGCZAQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-chloro-4,5-dimethylpyridazin-3-yl)-N'-hydroxymethanimidamide
• IUPAC Traditional name: N-(6-chloro-4,5-dimethylpyridazin-3-yl)-N'-hydroxymethanimidamide
• Synonyms: N-(6-chloro-4,5-dimethylpyridazin-3-yl)-N'-hydroxyiminoformamide

Database IDs

• MDL Number: MFCD00117635
• PubChem SID: 162043832
• PubChem CID: 9582107

CALCULATED PROPERTIES

• Acid pKa: 10.129971
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4197649
• LogD (pH = 7.4): 1.419012
• Log P: 1.4198171
• Molar Refractivity: 54.2206 cm^3
• Polarizability: 18.512331 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true